稀土掺杂NiAl金属间化合物结构和性能的第一性原理研究
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摘要
金属间化合物NiAl因为良好的高温强度、较高的抗氧化性和抗腐蚀性，相对较低的密度以及较高的熔点，可望成为工程应用尤其是在航空航天领域中最有前途的材料。然而，室温下断裂韧性差和延性差限制了它的应用。
合金化方法是一种简易有效的改性途径，经常被用于提高NiAl的性能。最常用的合金化元素为3d和4d过渡族元素，如Fe、Cr、V、Co、Mo、 Ti、Ga和Mn等。合金化方法操作简单有效，只需选择好所用的合金化元素或合金化元素组合，就可以直接应用于铸造过程中。稀土元素是活性元素，适量的稀土合金化元素可以提高金属的室温压缩延性。
本文研究了单稀土元素(Sc、Y、La、Ce、Nd、Pr、Pm、Sm、Eu)、不同Y含量以及稀土(La、Ce、Pr)与非稀土(Ti、V、Cr)协同作用三种情况对NiAl结构和性能的影响。CASTEP模块采用密度泛函理论的超软赝势，利用赝势平面波进行量子力学第一性原理计算。所有模型均采用广义梯度近似(GGA)构造交换-关联能泛函。本文通过CASTEP模块计算了合金化NiAl各模型的晶格常数、弹性性质以及电子结构。
研究表明，单稀土元素Sc、La、Ce、Pr、Pm、Sm、Eu倾向于占据NiAl中Al的位置，而Y和Nd倾向于占据Ni的位置；Sc、Y、La、Nd、Pr、Pm的加入，在不同程度上降低了NiAl的硬度，其中La的加入对NiAl硬度的影响最大，Sm对NiAl的硬度几乎没有影响。所有的9种稀土元素均提高了NiAl的延性，其中只有Ni_8Al_7Ce和Ni_8Al_7Eu模型的硬度和延性相对于Ni_8Al_8而言同时提高。从NiAl掺杂Ce、Eu的态密度图中可以看出，增加的两个尖峰是Al的s、p轨道电子及Ni的d轨道电子分别与稀土杂化作用产生的。从差分电荷密度图和键的布居值来看，Ni_8Al_7La离子性增强，而共价性降低，因此Ni_8Al_7La延性较好而硬度较差。掺Ce以及掺Eu的模型中，Ni_8Al_7Ce离子性比Ni_8Al_7Eu强，因而Ni_8Al_7Ce的延性要高于Ni_8Al_7Eu，而Ni_8Al_7Eu中共价性整体要高于Ni_8Al_7Ce的共价性，因而，Ni_8Al_7Eu的硬度要略高。
Ni_3YAl_4、Ni_7YA_(l8)、Ni_(11)YAl_(12)和Ni_(15)YAl_(16)分别代表Y的含量分别为12.500at.%、6.250at.%、4.167at.%和3.125at.%的NiAl合金化模型。当NiAl中Y的含量为3.125at.%时，模型的硬度最接近NiAl,当Y的含量为6.250at.%时，模型具有最好的延性，从态密度图中可以看出，与NiAl相比，前者的杂化作用减弱而后者的杂化作用增强。Ni_(15)YAl_(16)中的Ni-Ni键和Al-Al的共价性比Ni_7YA_(l8)强，而Ni_7YA_(l8)中Ni-Al键的共价性比Ni_(15)YAl_(16)强，Y-Al键的离子性也较强。
在Ti、V、Cr与La的协同作用中，Cr与La的协同作用效果较好，使得NiAl的延性提高，硬度损失降低；在Ti、V、Cr与Ce的协同作用中，Cr与Ce的协同作用效果较好，使得NiAl的延性和硬度同时提高；在Ti、V、Cr与Pr的协同作用中, Ti和Pr的作用效果较好，使得NiAl的延性提高，硬度得以保持。从Ni_8Al_6CrCe和Ni_7TiAl_7Pr的态密度图中可以看出，两种模型中均有赝能隙的存在，使得模型的共价键增强，主要归因于Ce和Pr未饱和的4f轨道电子的贡献。在键的布居值分析中，模型Ni_8Al_6CrCe中Ni-Al键、Al-Al键、Ni-Ni键的共价性相对于Ni_8Al_8而言有所增强，模型Ni_7TiAl_7Pr中各Ni-Al键的共价性均增强，Al-Al键的变化较不明显，Ni-Ni键共价性增强。在模型Ni_8Al_6CrCe中，协同合金化元素Cr和Ce均只与Ni成键，而Ni_7TiAl_7Pr中协同合金化元素Ti和Pr均分别与Ni和Al成键，其引入的离子键更多。因此，Ni_7TiAl_7Pr的离子性要强于Ni_8Al_6CrCe。
利用放电等离子烧结工艺和激光重熔工艺制备了NiAl、NiAl-1(掺入0.25at.%Ce的NiAl)、NiAl-2(掺入1.15at.%Ce的NiAl)三种试样，并对三种试样进行了显微组织分析和力学性能测试，结论如下：激光重熔的中心区域，由于温度场的分布，处于高温区的元素流动较快，扩散充足，又由于冷却速度快，因此部分Ce元素保留在晶粒内部。激光重熔后，随着Ce含量的增加， NiAl-1以及NiAl-2的硬度、弹性模量和弹性恢复率均有不同程度的提高。这一结论与第三章的计算结果相符。单稀土掺杂以及稀土与非稀土共掺杂的计算结果，与目前已知的试验结果基本吻合。
The intermetallic compound NiAl is one of the most promising engineering materialswith attractive properties including good high-temperature strength, resistance tooxidation and corrosion, relatively low material density and high melting point.However, the application of NiAl is restricted as aerospace materials for its brittlefracture and low tensile ductility at room temperature.
Alloying as an effective method is usually used to improve the quality of NiAl. Themost common ternary elements are3d and4d transitional elements like Fe, Cr, V, Co,Mo, Ti, Ga and Mn. Because of its simplicity and effectiveness, one only need to selectthe use of the alloying element or a combination of alloying elements, and then toapplied them to the casting process. Rare earth elements (REEs) are active. Appropriateamount of REE addition can improve the room temperature compressive ductility of thealloy.
This paper focus on the effect of single REE(Sc, Y, La, Ce, Nd, Pr, Pm, Sm, Eu),different amount of Y, combination of REE(La, Ce, Pr) and non-REE(Ti, V, Cr) on thestructures and properties of NiAl. DFT with ultrasoft pseudopotentials is employed inthe CASTEP code, which utilizes plane-wave pseudopotential to performfirst-principles quantum mechanics calculations. Generalized gradient approximation(GGA) is adopted as exchange-correlation functionals for all situations in our models.The lattice parameters, elastic characteristics as well as electronic structures of the NiAlsupercell with additions are investigated.
The present study shows that Sc, La, Ce, Pr, Pm, Sm, Eu tend to substitute for Alsite, while Y and Nd tend to substitute for Ni site; Sc, Y, La, Nd, Pr, Pm and Sm are allreduce the hardness of NiAl in varying degrees, where the hardness of Ni_8Al_7La is thelowest and the hardness of Ni_8Al_7Sm is more closer to NiAl. All of the9REE elementsimprove the ductility of NiAl, only the hardness and ductility of Ni_8Al_7Ce and Ni_8Al_7Euare enhanced simultaneously comparing with NiAl. DOS of NiAl with Ce and Eudopping add two sharp peaks which allows for hybridization of s (and p) orbitals of Alwith rare earth element and d orbitals of Ni with rare earth element. The charge densitydifference and bond populations of Ni_8Al_7La, Ni_8Al_7Ce and Ni_8Al_7Eu indicate that theincrease of ionicity and decrease of covalency make Ni_8Al_7La higher ductility and lowerhardness; the ionicity of Ni_8Al_7Ce is stronger than that of Ni_8Al_7Eu, the covalency ofNi_8Al_7Eu is stronger than that of Ni_8Al_7Ce, which make the ductility of Ni_8Al_7Ce higherand the hardness of Ni_8Al_7Eu higher.
Models of Ni_3YAl_4, Ni_7YA_(l8), Ni_(11)YAl_(12)and Ni_(15)YAl_(16)represent12.500,6.250,4.167 and3.125at.%of Y in NiAl. The hardness of NiAl with the amount of Y as3.125at.%is colsest to NiAl, and the ductility of NiAl with the amount of Y as6.250at.%exhibithigher ductility. The hybridization is stronger by adding6.250at.%of Y into NiAl,while3.125at.%of Y just decreases the hybridization. The covalency of Ni-Ni bondsand Al-Al bonds are stronger in Ni_(15)YAl_(16)than that in Ni_7YA_(l8)while the covalency ofNi-Al bonds in Ni_7YA_(l8)are stronger than that in Ni_(15)YAl_(16). The ionicity of Y-Al bondsin Ni_7YA_(l8)is stronger than that in Ni_(15)YAl_(16).
In the combination of Ti, V, Cr with La, the complexes of Cr and La possess the besteffect, which improve the ductility and reduce the hardness loss of NiAl. In thecombination of Ti, V, Cr with Ce, the complexes of Cr and Ce possess the best effect,which improve the ductility and hardness of NiAl simultaneously. In the combination ofTi, V, Cr with Pr, the complexes of Ti and Pr possess the best effect, which improve theductility and maintain the hardness of NiAl. In the DOS of Ni_8Al_6CrCe and Ni_7TiAl_7Pr,pseudogap make the covalent bonds more stronger which mainly due to the contributionof4f obitals of Ce and Pr. In the bond populations, the covalency of Ni-Ni bonds, Al-Albonds and Ni-Al bonds in Ni_8Al_6CrCe are all increased. The covalency of Ni-Ni bonds,and Ni-Al bonds in Ni_7TiAl_7Pr are increased, while Ni-Al bonds are not changeobviously. In Ni_8Al_6CrCe, Cr and Ce only bond with Ni, while in Ni_7TiAl_7Pr, Ti and Prboth bond with Ni and Al, so the ionicity of Ni_7TiAl_7Pr is stronger than that ofNi_8Al_6CrCe.
NiAl, NiAl-1(containing0.25at.%Ce in NiAl) and NiAl-2(containing1.15at.%Cein NiAl) are prepared by spark plasma sintering and laser remelting. Microstructure andmechanical properties of the three samples show that: in the Laser remelting centralregion, due to the temperature distribution, elements flow rapidly and diffuse fully inthe high temperature region, part of the Ce elements are retained within the grain. Afterlaser remelting, with the increase of the amount of Ce, the hardness, elastic modulus andelastic recovery rate of NiAl-1and NiAl-2are increased to varying degrees. Theseresults are basically consistant with the results in chapter3. The results of single rareearth doping, rare earth and non-rare earth doping are basically consistant with theknown experimental results. Because of the testing methods or elements concentration,the testing results may be better.
合金化方法是一种简易有效的改性途径，经常被用于提高NiAl的性能。最常用的合金化元素为3d和4d过渡族元素，如Fe、Cr、V、Co、Mo、 Ti、Ga和Mn等。合金化方法操作简单有效，只需选择好所用的合金化元素或合金化元素组合，就可以直接应用于铸造过程中。稀土元素是活性元素，适量的稀土合金化元素可以提高金属的室温压缩延性。
本文研究了单稀土元素(Sc、Y、La、Ce、Nd、Pr、Pm、Sm、Eu)、不同Y含量以及稀土(La、Ce、Pr)与非稀土(Ti、V、Cr)协同作用三种情况对NiAl结构和性能的影响。CASTEP模块采用密度泛函理论的超软赝势，利用赝势平面波进行量子力学第一性原理计算。所有模型均采用广义梯度近似(GGA)构造交换-关联能泛函。本文通过CASTEP模块计算了合金化NiAl各模型的晶格常数、弹性性质以及电子结构。
研究表明，单稀土元素Sc、La、Ce、Pr、Pm、Sm、Eu倾向于占据NiAl中Al的位置，而Y和Nd倾向于占据Ni的位置；Sc、Y、La、Nd、Pr、Pm的加入，在不同程度上降低了NiAl的硬度，其中La的加入对NiAl硬度的影响最大，Sm对NiAl的硬度几乎没有影响。所有的9种稀土元素均提高了NiAl的延性，其中只有Ni_8Al_7Ce和Ni_8Al_7Eu模型的硬度和延性相对于Ni_8Al_8而言同时提高。从NiAl掺杂Ce、Eu的态密度图中可以看出，增加的两个尖峰是Al的s、p轨道电子及Ni的d轨道电子分别与稀土杂化作用产生的。从差分电荷密度图和键的布居值来看，Ni_8Al_7La离子性增强，而共价性降低，因此Ni_8Al_7La延性较好而硬度较差。掺Ce以及掺Eu的模型中，Ni_8Al_7Ce离子性比Ni_8Al_7Eu强，因而Ni_8Al_7Ce的延性要高于Ni_8Al_7Eu，而Ni_8Al_7Eu中共价性整体要高于Ni_8Al_7Ce的共价性，因而，Ni_8Al_7Eu的硬度要略高。
Ni_3YAl_4、Ni_7YA_(l8)、Ni_(11)YAl_(12)和Ni_(15)YAl_(16)分别代表Y的含量分别为12.500at.%、6.250at.%、4.167at.%和3.125at.%的NiAl合金化模型。当NiAl中Y的含量为3.125at.%时，模型的硬度最接近NiAl,当Y的含量为6.250at.%时，模型具有最好的延性，从态密度图中可以看出，与NiAl相比，前者的杂化作用减弱而后者的杂化作用增强。Ni_(15)YAl_(16)中的Ni-Ni键和Al-Al的共价性比Ni_7YA_(l8)强，而Ni_7YA_(l8)中Ni-Al键的共价性比Ni_(15)YAl_(16)强，Y-Al键的离子性也较强。
在Ti、V、Cr与La的协同作用中，Cr与La的协同作用效果较好，使得NiAl的延性提高，硬度损失降低；在Ti、V、Cr与Ce的协同作用中，Cr与Ce的协同作用效果较好，使得NiAl的延性和硬度同时提高；在Ti、V、Cr与Pr的协同作用中, Ti和Pr的作用效果较好，使得NiAl的延性提高，硬度得以保持。从Ni_8Al_6CrCe和Ni_7TiAl_7Pr的态密度图中可以看出，两种模型中均有赝能隙的存在，使得模型的共价键增强，主要归因于Ce和Pr未饱和的4f轨道电子的贡献。在键的布居值分析中，模型Ni_8Al_6CrCe中Ni-Al键、Al-Al键、Ni-Ni键的共价性相对于Ni_8Al_8而言有所增强，模型Ni_7TiAl_7Pr中各Ni-Al键的共价性均增强，Al-Al键的变化较不明显，Ni-Ni键共价性增强。在模型Ni_8Al_6CrCe中，协同合金化元素Cr和Ce均只与Ni成键，而Ni_7TiAl_7Pr中协同合金化元素Ti和Pr均分别与Ni和Al成键，其引入的离子键更多。因此，Ni_7TiAl_7Pr的离子性要强于Ni_8Al_6CrCe。
利用放电等离子烧结工艺和激光重熔工艺制备了NiAl、NiAl-1(掺入0.25at.%Ce的NiAl)、NiAl-2(掺入1.15at.%Ce的NiAl)三种试样，并对三种试样进行了显微组织分析和力学性能测试，结论如下：激光重熔的中心区域，由于温度场的分布，处于高温区的元素流动较快，扩散充足，又由于冷却速度快，因此部分Ce元素保留在晶粒内部。激光重熔后，随着Ce含量的增加， NiAl-1以及NiAl-2的硬度、弹性模量和弹性恢复率均有不同程度的提高。这一结论与第三章的计算结果相符。单稀土掺杂以及稀土与非稀土共掺杂的计算结果，与目前已知的试验结果基本吻合。
The intermetallic compound NiAl is one of the most promising engineering materialswith attractive properties including good high-temperature strength, resistance tooxidation and corrosion, relatively low material density and high melting point.However, the application of NiAl is restricted as aerospace materials for its brittlefracture and low tensile ductility at room temperature.
Alloying as an effective method is usually used to improve the quality of NiAl. Themost common ternary elements are3d and4d transitional elements like Fe, Cr, V, Co,Mo, Ti, Ga and Mn. Because of its simplicity and effectiveness, one only need to selectthe use of the alloying element or a combination of alloying elements, and then toapplied them to the casting process. Rare earth elements (REEs) are active. Appropriateamount of REE addition can improve the room temperature compressive ductility of thealloy.
This paper focus on the effect of single REE(Sc, Y, La, Ce, Nd, Pr, Pm, Sm, Eu),different amount of Y, combination of REE(La, Ce, Pr) and non-REE(Ti, V, Cr) on thestructures and properties of NiAl. DFT with ultrasoft pseudopotentials is employed inthe CASTEP code, which utilizes plane-wave pseudopotential to performfirst-principles quantum mechanics calculations. Generalized gradient approximation(GGA) is adopted as exchange-correlation functionals for all situations in our models.The lattice parameters, elastic characteristics as well as electronic structures of the NiAlsupercell with additions are investigated.
The present study shows that Sc, La, Ce, Pr, Pm, Sm, Eu tend to substitute for Alsite, while Y and Nd tend to substitute for Ni site; Sc, Y, La, Nd, Pr, Pm and Sm are allreduce the hardness of NiAl in varying degrees, where the hardness of Ni_8Al_7La is thelowest and the hardness of Ni_8Al_7Sm is more closer to NiAl. All of the9REE elementsimprove the ductility of NiAl, only the hardness and ductility of Ni_8Al_7Ce and Ni_8Al_7Euare enhanced simultaneously comparing with NiAl. DOS of NiAl with Ce and Eudopping add two sharp peaks which allows for hybridization of s (and p) orbitals of Alwith rare earth element and d orbitals of Ni with rare earth element. The charge densitydifference and bond populations of Ni_8Al_7La, Ni_8Al_7Ce and Ni_8Al_7Eu indicate that theincrease of ionicity and decrease of covalency make Ni_8Al_7La higher ductility and lowerhardness; the ionicity of Ni_8Al_7Ce is stronger than that of Ni_8Al_7Eu, the covalency ofNi_8Al_7Eu is stronger than that of Ni_8Al_7Ce, which make the ductility of Ni_8Al_7Ce higherand the hardness of Ni_8Al_7Eu higher.
Models of Ni_3YAl_4, Ni_7YA_(l8), Ni_(11)YAl_(12)and Ni_(15)YAl_(16)represent12.500,6.250,4.167 and3.125at.%of Y in NiAl. The hardness of NiAl with the amount of Y as3.125at.%is colsest to NiAl, and the ductility of NiAl with the amount of Y as6.250at.%exhibithigher ductility. The hybridization is stronger by adding6.250at.%of Y into NiAl,while3.125at.%of Y just decreases the hybridization. The covalency of Ni-Ni bondsand Al-Al bonds are stronger in Ni_(15)YAl_(16)than that in Ni_7YA_(l8)while the covalency ofNi-Al bonds in Ni_7YA_(l8)are stronger than that in Ni_(15)YAl_(16). The ionicity of Y-Al bondsin Ni_7YA_(l8)is stronger than that in Ni_(15)YAl_(16).
In the combination of Ti, V, Cr with La, the complexes of Cr and La possess the besteffect, which improve the ductility and reduce the hardness loss of NiAl. In thecombination of Ti, V, Cr with Ce, the complexes of Cr and Ce possess the best effect,which improve the ductility and hardness of NiAl simultaneously. In the combination ofTi, V, Cr with Pr, the complexes of Ti and Pr possess the best effect, which improve theductility and maintain the hardness of NiAl. In the DOS of Ni_8Al_6CrCe and Ni_7TiAl_7Pr,pseudogap make the covalent bonds more stronger which mainly due to the contributionof4f obitals of Ce and Pr. In the bond populations, the covalency of Ni-Ni bonds, Al-Albonds and Ni-Al bonds in Ni_8Al_6CrCe are all increased. The covalency of Ni-Ni bonds,and Ni-Al bonds in Ni_7TiAl_7Pr are increased, while Ni-Al bonds are not changeobviously. In Ni_8Al_6CrCe, Cr and Ce only bond with Ni, while in Ni_7TiAl_7Pr, Ti and Prboth bond with Ni and Al, so the ionicity of Ni_7TiAl_7Pr is stronger than that ofNi_8Al_6CrCe.
NiAl, NiAl-1(containing0.25at.%Ce in NiAl) and NiAl-2(containing1.15at.%Cein NiAl) are prepared by spark plasma sintering and laser remelting. Microstructure andmechanical properties of the three samples show that: in the Laser remelting centralregion, due to the temperature distribution, elements flow rapidly and diffuse fully inthe high temperature region, part of the Ce elements are retained within the grain. Afterlaser remelting, with the increase of the amount of Ce, the hardness, elastic modulus andelastic recovery rate of NiAl-1and NiAl-2are increased to varying degrees. Theseresults are basically consistant with the results in chapter3. The results of single rareearth doping, rare earth and non-rare earth doping are basically consistant with theknown experimental results. Because of the testing methods or elements concentration,the testing results may be better.
引文
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